5-bromo-4-methoxy-2-nitroaniline

• ChemBase ID: 290490
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: Nc1cc(Br)c(OC)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Br)N
• InChI: InChI=1S/C7H7BrN2O3/c1-13-7-3-6(10(11)12)5(9)2-4(7)8/h2-3H,9H2,1H3
• InChIKey: HQUCUBOXGLEYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-2-nitroaniline
• IUPAC Traditional name: 5-bromo-4-methoxy-2-nitroaniline
• Synonyms: 5-Bromo-4-methoxy-2-nitroaniline

Database IDs

• CAS Number: 6943-69-7
• PubChem SID: 180676021
• PubChem CID: 244156

CALCULATED PROPERTIES

• Acid pKa: 15.858667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3453825
• LogD (pH = 7.4): 2.3453853
• Log P: 2.3453853
• Molar Refractivity: 51.1649 cm^3
• Polarizability: 18.94143 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%